1-(4-Bromophenoxy)-3-morpholinopropan-2-ol , CAS No.5610-10-6

CAS: 5610-10-6 Cat. No.: B1273420 Formula: C₁₃H₁₈BrNO₃ Molecular Weight: 316.19

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CC(COC2=CC=C(C=C2)Br)O
• IUPAC Name: 1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
• InChIKey: WFUHDRRJEHRDMS-UHFFFAOYSA-N
• INCHI: 1S/C13H18BrNO3/c14-11-1-3-13(4-2-11)18-10-12(16)9-15-5-7-17-8-6-15/h1-4,12,16H,5-10H2
• Molecular Weight: 316.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Bromobenzenes Alkyl aryl ethers Morpholines Aryl bromides Trialkylamines Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Oxazinane - Morpholine - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 316.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 315.047 Da
• Monoisotopic Mass: 315.047 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5610-10-6, the molecular formula is C13H18BrNO3, and the molecular weight is 316.19 g/mol. InChIKey WFUHDRRJEHRDMS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.